Opening letter of RILEM TC ASM: Atomistic simulation for cementbased materials: Recommendations and link to experiments

Abstract

Over the past decades, molecular simulations have become a central tool in understanding the fundamental physico-chemical processes in cement-based materials that in turn enable rational design and development of cementitious systems and chemical admixtures for practical applications. Despite the breadth of work, approaches remain heterogeneous. Different research groups employ varied atomic models, force fields, and simulation protocols, often leading to discrepancies , inconsistencies preventing direct comparisons of different results, difficulties in reproducibility, and lack of systematic multiscale validation frameworks which can connect atomistic predictions with meso- and macroscale experiments. The RILEM TC ASM Atomistic Simulations for Cement-Based Materials: Recommendations and Link to Experiments has been established to address these issues by reviewing existing modeling practices, establishing recommended protocols, and creating open-access resources to support both academic and industrial communities.